USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 699 SER OG : rot -6:sc= -0.356 USER MOD Single : A 701 MET CE :methyl -156:sc= -0.0783 (180deg=-0.681) USER MOD Single : A 720 THR OG1 : rot 65:sc= 0.574! USER MOD Single : A 722 HIS : no HE2:sc= 0.624 K(o=0.62,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.791 -15.541 -2.510 1.00 1.00 N ATOM 132 CA LEU A 694 42.082 -14.500 -1.547 1.00 1.00 C ATOM 133 C LEU A 694 42.368 -13.187 -2.259 1.00 1.00 C ATOM 134 O LEU A 694 41.982 -12.121 -1.788 1.00 1.00 O ATOM 135 CB LEU A 694 43.291 -14.897 -0.697 1.00 1.00 C ATOM 136 CG LEU A 694 42.916 -16.068 0.218 1.00 1.00 C ATOM 137 CD1 LEU A 694 44.177 -16.605 0.900 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.915 -15.612 1.289 1.00 1.00 C ATOM 0 HA LEU A 694 41.213 -14.371 -0.901 1.00 1.00 H new ATOM 0 HB2 LEU A 694 44.124 -15.178 -1.341 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.623 -14.048 -0.100 1.00 1.00 H new ATOM 0 HG LEU A 694 42.457 -16.852 -0.385 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.912 -17.438 1.551 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.883 -16.947 0.143 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.636 -15.813 1.492 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.659 -16.455 1.930 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.362 -14.821 1.891 1.00 1.00 H new ATOM 0 HD23 LEU A 694 41.013 -15.236 0.807 1.00 1.00 H new ATOM 150 N VAL A 695 43.080 -13.267 -3.381 1.00 1.00 N ATOM 151 CA VAL A 695 43.452 -12.065 -4.126 1.00 1.00 C ATOM 152 C VAL A 695 42.225 -11.327 -4.635 1.00 1.00 C ATOM 153 O VAL A 695 42.110 -10.113 -4.468 1.00 1.00 O ATOM 154 CB VAL A 695 44.342 -12.445 -5.310 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.541 -11.225 -6.212 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.701 -12.921 -4.792 1.00 1.00 C ATOM 0 H VAL A 695 43.408 -14.141 -3.791 1.00 1.00 H new ATOM 0 HA VAL A 695 43.994 -11.405 -3.449 1.00 1.00 H new ATOM 0 HB VAL A 695 43.868 -13.244 -5.879 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.175 -11.496 -7.056 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.574 -10.883 -6.580 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.016 -10.426 -5.643 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.337 -13.192 -5.635 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.174 -12.121 -4.223 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.561 -13.790 -4.149 1.00 1.00 H new ATOM 166 N VAL A 696 41.302 -12.060 -5.237 1.00 1.00 N ATOM 167 CA VAL A 696 40.093 -11.437 -5.736 1.00 1.00 C ATOM 168 C VAL A 696 39.267 -10.926 -4.570 1.00 1.00 C ATOM 169 O VAL A 696 38.640 -9.872 -4.655 1.00 1.00 O ATOM 170 CB VAL A 696 39.275 -12.413 -6.589 1.00 1.00 C ATOM 171 CG1 VAL A 696 40.059 -12.760 -7.855 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.013 -13.691 -5.801 1.00 1.00 C ATOM 0 H VAL A 696 41.366 -13.067 -5.389 1.00 1.00 H new ATOM 0 HA VAL A 696 40.372 -10.599 -6.375 1.00 1.00 H new ATOM 0 HB VAL A 696 38.326 -11.948 -6.855 1.00 1.00 H new ATOM 0 HG11 VAL A 696 39.479 -13.454 -8.463 1.00 1.00 H new ATOM 0 HG12 VAL A 696 40.251 -11.851 -8.425 1.00 1.00 H new ATOM 0 HG13 VAL A 696 41.007 -13.223 -7.581 1.00 1.00 H new ATOM 0 HG21 VAL A 696 38.431 -14.382 -6.411 1.00 1.00 H new ATOM 0 HG22 VAL A 696 39.963 -14.155 -5.533 1.00 1.00 H new ATOM 0 HG23 VAL A 696 38.458 -13.452 -4.894 1.00 1.00 H new ATOM 182 N LEU A 697 39.253 -11.683 -3.476 1.00 1.00 N ATOM 183 CA LEU A 697 38.474 -11.281 -2.309 1.00 1.00 C ATOM 184 C LEU A 697 38.978 -9.965 -1.717 1.00 1.00 C ATOM 185 O LEU A 697 38.187 -9.099 -1.356 1.00 1.00 O ATOM 186 CB LEU A 697 38.541 -12.376 -1.240 1.00 1.00 C ATOM 187 CG LEU A 697 37.594 -13.526 -1.607 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.846 -14.710 -0.672 1.00 1.00 C ATOM 189 CD2 LEU A 697 36.131 -13.079 -1.471 1.00 1.00 C ATOM 0 H LEU A 697 39.761 -12.561 -3.373 1.00 1.00 H new ATOM 0 HA LEU A 697 37.444 -11.134 -2.633 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.562 -12.748 -1.152 1.00 1.00 H new ATOM 0 HB3 LEU A 697 38.267 -11.965 -0.268 1.00 1.00 H new ATOM 0 HG LEU A 697 37.782 -13.819 -2.640 1.00 1.00 H new ATOM 0 HD11 LEU A 697 37.174 -15.528 -0.931 1.00 1.00 H new ATOM 0 HD12 LEU A 697 38.879 -15.042 -0.776 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.665 -14.405 0.359 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.472 -13.906 -1.735 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.938 -12.775 -0.442 1.00 1.00 H new ATOM 0 HD23 LEU A 697 35.944 -12.238 -2.139 1.00 1.00 H new ATOM 201 N LEU A 698 40.294 -9.815 -1.626 1.00 1.00 N ATOM 202 CA LEU A 698 40.877 -8.593 -1.079 1.00 1.00 C ATOM 203 C LEU A 698 40.539 -7.422 -1.972 1.00 1.00 C ATOM 204 O LEU A 698 40.174 -6.344 -1.504 1.00 1.00 O ATOM 205 CB LEU A 698 42.397 -8.732 -0.959 1.00 1.00 C ATOM 206 CG LEU A 698 42.736 -9.729 0.157 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.230 -10.053 0.115 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.384 -9.135 1.528 1.00 1.00 C ATOM 0 H LEU A 698 40.973 -10.516 -1.921 1.00 1.00 H new ATOM 0 HA LEU A 698 40.463 -8.422 -0.085 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.817 -9.073 -1.905 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.845 -7.762 -0.743 1.00 1.00 H new ATOM 0 HG LEU A 698 42.155 -10.639 0.004 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.471 -10.761 0.908 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.480 -10.491 -0.851 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.805 -9.138 0.259 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.630 -9.854 2.310 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.954 -8.219 1.685 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.318 -8.910 1.564 1.00 1.00 H new ATOM 220 N SER A 699 40.647 -7.653 -3.267 1.00 1.00 N ATOM 221 CA SER A 699 40.338 -6.630 -4.242 1.00 1.00 C ATOM 222 C SER A 699 38.866 -6.256 -4.153 1.00 1.00 C ATOM 223 O SER A 699 38.496 -5.099 -4.352 1.00 1.00 O ATOM 224 CB SER A 699 40.666 -7.145 -5.640 1.00 1.00 C ATOM 225 OG SER A 699 39.920 -8.329 -5.881 1.00 1.00 O ATOM 0 H SER A 699 40.947 -8.542 -3.666 1.00 1.00 H new ATOM 0 HA SER A 699 40.937 -5.742 -4.038 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.424 -6.389 -6.387 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.733 -7.348 -5.726 1.00 1.00 H new ATOM 0 HG SER A 699 39.446 -8.589 -5.064 1.00 1.00 H new ATOM 231 N VAL A 700 38.029 -7.244 -3.843 1.00 1.00 N ATOM 232 CA VAL A 700 36.593 -7.004 -3.719 1.00 1.00 C ATOM 233 C VAL A 700 36.329 -6.080 -2.544 1.00 1.00 C ATOM 234 O VAL A 700 35.560 -5.124 -2.645 1.00 1.00 O ATOM 235 CB VAL A 700 35.846 -8.325 -3.521 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.380 -8.041 -3.195 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.927 -9.153 -4.804 1.00 1.00 C ATOM 0 H VAL A 700 38.316 -8.208 -3.675 1.00 1.00 H new ATOM 0 HA VAL A 700 36.234 -6.535 -4.635 1.00 1.00 H new ATOM 0 HB VAL A 700 36.301 -8.877 -2.699 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.850 -8.983 -3.054 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.318 -7.450 -2.281 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.925 -7.488 -4.017 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.395 -10.094 -4.664 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.472 -8.598 -5.625 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.971 -9.358 -5.039 1.00 1.00 H new ATOM 247 N MET A 701 36.979 -6.374 -1.427 1.00 1.00 N ATOM 248 CA MET A 701 36.816 -5.565 -0.236 1.00 1.00 C ATOM 249 C MET A 701 37.349 -4.167 -0.491 1.00 1.00 C ATOM 250 O MET A 701 36.766 -3.184 -0.039 1.00 1.00 O ATOM 251 CB MET A 701 37.557 -6.193 0.950 1.00 1.00 C ATOM 252 CG MET A 701 36.949 -7.559 1.293 1.00 1.00 C ATOM 253 SD MET A 701 35.215 -7.368 1.791 1.00 1.00 S ATOM 254 CE MET A 701 35.502 -6.578 3.397 1.00 1.00 C ATOM 0 H MET A 701 37.619 -7.162 -1.324 1.00 1.00 H new ATOM 0 HA MET A 701 35.755 -5.512 0.006 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.614 -6.308 0.708 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.498 -5.533 1.816 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.016 -8.222 0.430 1.00 1.00 H new ATOM 0 HG3 MET A 701 37.517 -8.026 2.098 1.00 1.00 H new ATOM 0 HE1 MET A 701 34.644 -6.752 4.047 1.00 1.00 H new ATOM 0 HE2 MET A 701 36.396 -7.000 3.856 1.00 1.00 H new ATOM 0 HE3 MET A 701 35.638 -5.506 3.256 1.00 1.00 H new ATOM 264 N GLY A 702 38.456 -4.082 -1.223 1.00 1.00 N ATOM 265 CA GLY A 702 39.053 -2.785 -1.528 1.00 1.00 C ATOM 266 C GLY A 702 38.084 -1.924 -2.325 1.00 1.00 C ATOM 267 O GLY A 702 37.951 -0.725 -2.079 1.00 1.00 O ATOM 0 H GLY A 702 38.953 -4.884 -1.612 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.323 -2.276 -0.603 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.973 -2.926 -2.095 1.00 1.00 H new ATOM 271 N ALA A 703 37.406 -2.544 -3.284 1.00 1.00 N ATOM 272 CA ALA A 703 36.451 -1.826 -4.114 1.00 1.00 C ATOM 273 C ALA A 703 35.299 -1.294 -3.270 1.00 1.00 C ATOM 274 O ALA A 703 34.787 -0.204 -3.520 1.00 1.00 O ATOM 275 CB ALA A 703 35.903 -2.755 -5.199 1.00 1.00 C ATOM 0 H ALA A 703 37.500 -3.536 -3.504 1.00 1.00 H new ATOM 0 HA ALA A 703 36.964 -0.984 -4.579 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.189 -2.211 -5.817 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.724 -3.111 -5.822 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.406 -3.606 -4.733 1.00 1.00 H new ATOM 281 N ILE A 704 34.886 -2.072 -2.275 1.00 1.00 N ATOM 282 CA ILE A 704 33.780 -1.657 -1.419 1.00 1.00 C ATOM 283 C ILE A 704 34.128 -0.380 -0.655 1.00 1.00 C ATOM 284 O ILE A 704 33.305 0.530 -0.563 1.00 1.00 O ATOM 285 CB ILE A 704 33.442 -2.770 -0.427 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.852 -3.962 -1.184 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.422 -2.255 0.590 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.773 -5.173 -0.253 1.00 1.00 C ATOM 0 H ILE A 704 35.292 -2.979 -2.043 1.00 1.00 H new ATOM 0 HA ILE A 704 32.917 -1.457 -2.054 1.00 1.00 H new ATOM 0 HB ILE A 704 34.347 -3.081 0.094 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.859 -3.713 -1.558 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.469 -4.197 -2.051 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.181 -3.049 1.297 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.842 -1.405 1.128 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.515 -1.944 0.071 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.353 -6.021 -0.794 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.773 -5.427 0.099 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.137 -4.935 0.600 1.00 1.00 H new ATOM 300 N LEU A 705 35.337 -0.306 -0.104 1.00 1.00 N ATOM 301 CA LEU A 705 35.730 0.887 0.643 1.00 1.00 C ATOM 302 C LEU A 705 35.745 2.114 -0.265 1.00 1.00 C ATOM 303 O LEU A 705 35.307 3.190 0.137 1.00 1.00 O ATOM 304 CB LEU A 705 37.116 0.711 1.287 1.00 1.00 C ATOM 305 CG LEU A 705 37.008 -0.024 2.634 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.592 -1.479 2.426 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.370 0.006 3.329 1.00 1.00 C ATOM 0 H LEU A 705 36.046 -1.037 -0.157 1.00 1.00 H new ATOM 0 HA LEU A 705 34.993 1.033 1.433 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.765 0.151 0.614 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.578 1.687 1.437 1.00 1.00 H new ATOM 0 HG LEU A 705 36.254 0.474 3.244 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.522 -1.979 3.392 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.623 -1.513 1.929 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.334 -1.985 1.808 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.302 -0.513 4.285 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.111 -0.488 2.700 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.669 1.040 3.498 1.00 1.00 H new ATOM 319 N LEU A 706 36.262 1.956 -1.479 1.00 1.00 N ATOM 320 CA LEU A 706 36.334 3.077 -2.414 1.00 1.00 C ATOM 321 C LEU A 706 34.939 3.586 -2.769 1.00 1.00 C ATOM 322 O LEU A 706 34.707 4.789 -2.835 1.00 1.00 O ATOM 323 CB LEU A 706 37.057 2.647 -3.689 1.00 1.00 C ATOM 324 CG LEU A 706 38.541 2.408 -3.386 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.209 1.770 -4.606 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.242 3.735 -3.059 1.00 1.00 C ATOM 0 H LEU A 706 36.633 1.076 -1.837 1.00 1.00 H new ATOM 0 HA LEU A 706 36.886 3.884 -1.932 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.606 1.737 -4.085 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.951 3.415 -4.455 1.00 1.00 H new ATOM 0 HG LEU A 706 38.623 1.744 -2.525 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.264 1.598 -4.395 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.725 0.820 -4.831 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.114 2.437 -5.463 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.295 3.548 -2.846 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.158 4.410 -3.911 1.00 1.00 H new ATOM 0 HD23 LEU A 706 38.771 4.190 -2.188 1.00 1.00 H new ATOM 338 N ILE A 707 34.018 2.663 -2.990 1.00 1.00 N ATOM 339 CA ILE A 707 32.647 3.016 -3.337 1.00 1.00 C ATOM 340 C ILE A 707 31.983 3.790 -2.192 1.00 1.00 C ATOM 341 O ILE A 707 31.221 4.731 -2.422 1.00 1.00 O ATOM 342 CB ILE A 707 31.840 1.765 -3.678 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.370 1.159 -4.982 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.367 2.143 -3.860 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.777 -0.239 -5.177 1.00 1.00 C ATOM 0 H ILE A 707 34.193 1.660 -2.936 1.00 1.00 H new ATOM 0 HA ILE A 707 32.671 3.659 -4.217 1.00 1.00 H new ATOM 0 HB ILE A 707 31.935 1.039 -2.870 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.106 1.798 -5.825 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.458 1.103 -4.953 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.790 1.251 -4.103 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.987 2.580 -2.937 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.275 2.867 -4.669 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.155 -0.668 -6.105 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.063 -0.876 -4.340 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.690 -0.170 -5.226 1.00 1.00 H new ATOM 357 N GLY A 708 32.223 3.347 -0.963 1.00 1.00 N ATOM 358 CA GLY A 708 31.618 3.995 0.206 1.00 1.00 C ATOM 359 C GLY A 708 32.246 5.359 0.446 1.00 1.00 C ATOM 360 O GLY A 708 31.554 6.338 0.706 1.00 1.00 O ATOM 0 H GLY A 708 32.824 2.552 -0.746 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.544 4.105 0.053 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.752 3.367 1.087 1.00 1.00 H new ATOM 364 N LEU A 709 33.567 5.408 0.341 1.00 1.00 N ATOM 365 CA LEU A 709 34.327 6.633 0.518 1.00 1.00 C ATOM 366 C LEU A 709 34.017 7.622 -0.593 1.00 1.00 C ATOM 367 O LEU A 709 33.999 8.832 -0.376 1.00 1.00 O ATOM 368 CB LEU A 709 35.826 6.324 0.538 1.00 1.00 C ATOM 369 CG LEU A 709 36.180 5.555 1.816 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.623 5.056 1.729 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.030 6.464 3.046 1.00 1.00 C ATOM 0 H LEU A 709 34.143 4.593 0.129 1.00 1.00 H new ATOM 0 HA LEU A 709 34.041 7.080 1.470 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.097 5.736 -0.339 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.398 7.250 0.490 1.00 1.00 H new ATOM 0 HG LEU A 709 35.501 4.708 1.916 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.874 4.509 2.638 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.729 4.396 0.868 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.296 5.906 1.619 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.285 5.904 3.946 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.698 7.320 2.950 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.000 6.814 3.116 1.00 1.00 H new ATOM 383 N ALA A 710 33.836 7.090 -1.800 1.00 1.00 N ATOM 384 CA ALA A 710 33.586 7.925 -2.972 1.00 1.00 C ATOM 385 C ALA A 710 32.640 9.089 -2.667 1.00 1.00 C ATOM 386 O ALA A 710 33.032 10.248 -2.792 1.00 1.00 O ATOM 387 CB ALA A 710 33.010 7.074 -4.103 1.00 1.00 C ATOM 0 H ALA A 710 33.858 6.088 -1.991 1.00 1.00 H new ATOM 0 HA ALA A 710 34.542 8.352 -3.275 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.826 7.703 -4.974 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.720 6.289 -4.365 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.073 6.622 -3.777 1.00 1.00 H new ATOM 393 N PRO A 711 31.415 8.824 -2.285 1.00 1.00 N ATOM 394 CA PRO A 711 30.435 9.907 -1.979 1.00 1.00 C ATOM 395 C PRO A 711 30.875 10.806 -0.824 1.00 1.00 C ATOM 396 O PRO A 711 30.643 12.014 -0.854 1.00 1.00 O ATOM 397 CB PRO A 711 29.144 9.157 -1.632 1.00 1.00 C ATOM 398 CG PRO A 711 29.562 7.765 -1.295 1.00 1.00 C ATOM 399 CD PRO A 711 30.828 7.490 -2.102 1.00 1.00 C ATOM 0 HA PRO A 711 30.324 10.588 -2.823 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.633 9.626 -0.791 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.449 9.164 -2.472 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.753 7.664 -0.227 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.777 7.052 -1.547 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.506 6.823 -1.570 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.600 7.017 -3.057 1.00 1.00 H new ATOM 407 N LEU A 712 31.555 10.235 0.168 1.00 1.00 N ATOM 408 CA LEU A 712 32.054 11.036 1.272 1.00 1.00 C ATOM 409 C LEU A 712 33.110 11.995 0.759 1.00 1.00 C ATOM 410 O LEU A 712 33.119 13.173 1.114 1.00 1.00 O ATOM 411 CB LEU A 712 32.645 10.148 2.369 1.00 1.00 C ATOM 412 CG LEU A 712 31.523 9.645 3.283 1.00 1.00 C ATOM 413 CD1 LEU A 712 30.509 8.843 2.468 1.00 1.00 C ATOM 414 CD2 LEU A 712 32.120 8.751 4.372 1.00 1.00 C ATOM 0 H LEU A 712 31.768 9.239 0.227 1.00 1.00 H new ATOM 0 HA LEU A 712 31.223 11.597 1.701 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.171 9.304 1.923 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.377 10.709 2.950 1.00 1.00 H new ATOM 0 HG LEU A 712 31.021 10.498 3.740 1.00 1.00 H new ATOM 0 HD11 LEU A 712 29.714 8.488 3.124 1.00 1.00 H new ATOM 0 HD12 LEU A 712 30.083 9.478 1.691 1.00 1.00 H new ATOM 0 HD13 LEU A 712 31.006 7.990 2.007 1.00 1.00 H new ATOM 0 HD21 LEU A 712 31.324 8.391 5.024 1.00 1.00 H new ATOM 0 HD22 LEU A 712 32.623 7.901 3.910 1.00 1.00 H new ATOM 0 HD23 LEU A 712 32.839 9.323 4.958 1.00 1.00 H new ATOM 426 N LEU A 713 33.991 11.487 -0.100 1.00 1.00 N ATOM 427 CA LEU A 713 35.033 12.319 -0.673 1.00 1.00 C ATOM 428 C LEU A 713 34.414 13.395 -1.549 1.00 1.00 C ATOM 429 O LEU A 713 34.794 14.561 -1.482 1.00 1.00 O ATOM 430 CB LEU A 713 35.990 11.463 -1.508 1.00 1.00 C ATOM 431 CG LEU A 713 36.805 10.550 -0.584 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.592 9.546 -1.428 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.780 11.378 0.264 1.00 1.00 C ATOM 0 H LEU A 713 34.001 10.515 -0.408 1.00 1.00 H new ATOM 0 HA LEU A 713 35.590 12.791 0.136 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.427 10.864 -2.224 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.658 12.103 -2.084 1.00 1.00 H new ATOM 0 HG LEU A 713 36.122 10.021 0.081 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.172 8.896 -0.773 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.900 8.944 -2.017 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.266 10.082 -2.097 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.351 10.715 0.914 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.463 11.919 -0.391 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.220 12.089 0.872 1.00 1.00 H new ATOM 445 N ILE A 714 33.436 12.997 -2.362 1.00 1.00 N ATOM 446 CA ILE A 714 32.760 13.948 -3.228 1.00 1.00 C ATOM 447 C ILE A 714 32.007 14.961 -2.386 1.00 1.00 C ATOM 448 O ILE A 714 32.079 16.164 -2.629 1.00 1.00 O ATOM 449 CB ILE A 714 31.786 13.217 -4.152 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.573 12.359 -5.145 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.946 14.241 -4.920 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.616 11.419 -5.881 1.00 1.00 C ATOM 0 H ILE A 714 33.101 12.036 -2.436 1.00 1.00 H new ATOM 0 HA ILE A 714 33.503 14.465 -3.836 1.00 1.00 H new ATOM 0 HB ILE A 714 31.131 12.580 -3.558 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.094 12.997 -5.859 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.334 11.782 -4.619 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.251 13.721 -5.579 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.386 14.855 -4.214 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.602 14.878 -5.514 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.178 10.808 -6.588 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.116 10.772 -5.160 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.872 12.006 -6.420 1.00 1.00 H new ATOM 464 N TRP A 715 31.304 14.468 -1.371 1.00 1.00 N ATOM 465 CA TRP A 715 30.560 15.336 -0.476 1.00 1.00 C ATOM 466 C TRP A 715 31.525 16.219 0.298 1.00 1.00 C ATOM 467 O TRP A 715 31.335 17.429 0.398 1.00 1.00 O ATOM 468 CB TRP A 715 29.732 14.473 0.483 1.00 1.00 C ATOM 469 CG TRP A 715 29.022 15.327 1.485 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.828 15.932 1.285 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.421 15.652 2.849 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.476 16.618 2.433 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.426 16.475 3.426 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.543 15.320 3.632 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.536 16.950 4.734 1.00 1.00 C ATOM 476 CZ3 TRP A 715 30.658 15.797 4.949 1.00 1.00 C ATOM 477 CH2 TRP A 715 29.656 16.610 5.498 1.00 1.00 C ATOM 0 H TRP A 715 31.236 13.474 -1.151 1.00 1.00 H new ATOM 0 HA TRP A 715 29.889 15.976 -1.049 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.007 13.887 -0.082 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.383 13.765 0.997 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.245 15.886 0.377 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.620 17.163 2.534 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.320 14.695 3.218 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.761 17.576 5.153 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 31.523 15.536 5.541 1.00 1.00 H new ATOM 0 HH2 TRP A 715 29.750 16.973 6.511 1.00 1.00 H new ATOM 488 N ALA A 716 32.564 15.601 0.848 1.00 1.00 N ATOM 489 CA ALA A 716 33.547 16.339 1.617 1.00 1.00 C ATOM 490 C ALA A 716 34.215 17.396 0.749 1.00 1.00 C ATOM 491 O ALA A 716 34.410 18.522 1.185 1.00 1.00 O ATOM 492 CB ALA A 716 34.605 15.381 2.168 1.00 1.00 C ATOM 0 H ALA A 716 32.743 14.600 0.774 1.00 1.00 H new ATOM 0 HA ALA A 716 33.040 16.833 2.446 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.340 15.943 2.744 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.127 14.642 2.811 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.103 14.874 1.341 1.00 1.00 H new ATOM 498 N LEU A 717 34.551 17.033 -0.485 1.00 1.00 N ATOM 499 CA LEU A 717 35.183 17.975 -1.390 1.00 1.00 C ATOM 500 C LEU A 717 34.245 19.128 -1.690 1.00 1.00 C ATOM 501 O LEU A 717 34.650 20.282 -1.670 1.00 1.00 O ATOM 502 CB LEU A 717 35.574 17.275 -2.696 1.00 1.00 C ATOM 503 CG LEU A 717 36.860 16.465 -2.485 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.108 15.577 -3.704 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.059 17.405 -2.296 1.00 1.00 C ATOM 0 H LEU A 717 34.397 16.103 -0.874 1.00 1.00 H new ATOM 0 HA LEU A 717 36.081 18.364 -0.911 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.768 16.617 -3.023 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.723 18.013 -3.485 1.00 1.00 H new ATOM 0 HG LEU A 717 36.744 15.850 -1.592 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.021 15.001 -3.555 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.267 14.896 -3.835 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.213 16.200 -4.593 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.964 16.815 -2.147 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.174 18.030 -3.182 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.891 18.038 -1.425 1.00 1.00 H new ATOM 517 N LEU A 718 32.976 18.833 -1.936 1.00 1.00 N ATOM 518 CA LEU A 718 32.038 19.904 -2.201 1.00 1.00 C ATOM 519 C LEU A 718 31.920 20.783 -0.970 1.00 1.00 C ATOM 520 O LEU A 718 31.965 22.006 -1.067 1.00 1.00 O ATOM 521 CB LEU A 718 30.665 19.338 -2.577 1.00 1.00 C ATOM 522 CG LEU A 718 30.736 18.682 -3.962 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.441 17.915 -4.230 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.930 19.750 -5.049 1.00 1.00 C ATOM 0 H LEU A 718 32.585 17.891 -1.957 1.00 1.00 H new ATOM 0 HA LEU A 718 32.403 20.497 -3.039 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.347 18.607 -1.834 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.921 20.135 -2.579 1.00 1.00 H new ATOM 0 HG LEU A 718 31.583 17.996 -3.984 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.491 17.449 -5.214 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.310 17.145 -3.470 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.597 18.604 -4.197 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.979 19.270 -6.026 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.092 20.447 -5.028 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.857 20.292 -4.865 1.00 1.00 H new ATOM 536 N ILE A 719 31.813 20.148 0.195 1.00 1.00 N ATOM 537 CA ILE A 719 31.733 20.883 1.448 1.00 1.00 C ATOM 538 C ILE A 719 33.042 21.596 1.712 1.00 1.00 C ATOM 539 O ILE A 719 33.060 22.779 2.060 1.00 1.00 O ATOM 540 CB ILE A 719 31.413 19.935 2.610 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.980 19.383 2.466 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.569 20.672 3.943 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.932 20.511 2.503 1.00 1.00 C ATOM 0 H ILE A 719 31.780 19.133 0.294 1.00 1.00 H new ATOM 0 HA ILE A 719 30.932 21.618 1.368 1.00 1.00 H new ATOM 0 HB ILE A 719 32.111 19.098 2.588 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.893 18.835 1.528 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.780 18.673 3.269 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.340 19.992 4.764 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.594 21.030 4.043 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.884 21.520 3.972 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.934 20.084 2.399 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.002 21.042 3.452 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.117 21.206 1.684 1.00 1.00 H new ATOM 555 N THR A 720 34.147 20.879 1.505 1.00 1.00 N ATOM 556 CA THR A 720 35.457 21.484 1.691 1.00 1.00 C ATOM 557 C THR A 720 35.625 22.606 0.686 1.00 1.00 C ATOM 558 O THR A 720 36.049 23.707 1.030 1.00 1.00 O ATOM 559 CB THR A 720 36.575 20.449 1.517 1.00 1.00 C ATOM 560 OG1 THR A 720 36.284 19.303 2.302 1.00 1.00 O ATOM 561 CG2 THR A 720 37.911 21.055 1.960 1.00 1.00 C ATOM 0 H THR A 720 34.159 19.901 1.215 1.00 1.00 H new ATOM 0 HA THR A 720 35.525 21.877 2.705 1.00 1.00 H new ATOM 0 HB THR A 720 36.643 20.160 0.468 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.472 18.872 1.963 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.704 20.318 1.835 1.00 1.00 H new ATOM 0 HG22 THR A 720 38.132 21.932 1.352 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.848 21.347 3.008 1.00 1.00 H new ATOM 569 N ILE A 721 35.264 22.327 -0.560 1.00 1.00 N ATOM 570 CA ILE A 721 35.361 23.349 -1.604 1.00 1.00 C ATOM 571 C ILE A 721 34.419 24.523 -1.330 1.00 1.00 C ATOM 572 O ILE A 721 34.796 25.683 -1.492 1.00 1.00 O ATOM 573 CB ILE A 721 35.076 22.754 -2.984 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.232 21.829 -3.389 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.946 23.885 -4.007 1.00 1.00 C ATOM 576 CD1 ILE A 721 35.810 20.974 -4.584 1.00 1.00 C ATOM 0 H ILE A 721 34.908 21.423 -0.872 1.00 1.00 H new ATOM 0 HA ILE A 721 36.384 23.726 -1.592 1.00 1.00 H new ATOM 0 HB ILE A 721 34.148 22.183 -2.951 1.00 1.00 H new ATOM 0 HG12 ILE A 721 37.112 22.420 -3.644 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.510 21.189 -2.551 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.743 23.464 -4.991 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.127 24.544 -3.719 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.875 24.454 -4.041 1.00 1.00 H new ATOM 0 HD11 ILE A 721 36.632 20.318 -4.870 1.00 1.00 H new ATOM 0 HD12 ILE A 721 34.943 20.372 -4.313 1.00 1.00 H new ATOM 0 HD13 ILE A 721 35.554 21.622 -5.422 1.00 1.00 H new ATOM 588 N HIS A 722 33.196 24.208 -0.917 1.00 1.00 N ATOM 589 CA HIS A 722 32.214 25.252 -0.629 1.00 1.00 C ATOM 590 C HIS A 722 32.720 26.175 0.476 1.00 1.00 C ATOM 591 O HIS A 722 32.551 27.392 0.404 1.00 1.00 O ATOM 592 CB HIS A 722 30.886 24.628 -0.196 1.00 1.00 C ATOM 593 CG HIS A 722 30.014 24.433 -1.400 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.128 23.323 -2.221 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.016 25.202 -1.942 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.222 23.454 -3.206 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.517 24.584 -3.084 1.00 1.00 N ATOM 0 H HIS A 722 32.863 23.255 -0.775 1.00 1.00 H new ATOM 0 HA HIS A 722 32.062 25.833 -1.539 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.064 23.672 0.297 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.387 25.272 0.528 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.780 22.548 -2.100 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.670 26.144 -1.543 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.081 22.734 -3.999 1.00 1.00 H new